[3,4,5-Trihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID: 42608005
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | LMPK12140436 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C24H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPCKIXOOCSOBEC-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -4.245 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.851 |
| Compound Name | [3,4,5-Trihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2813186666666674 |
| Inchi | InChI=1S/C24H26O12/c1-10(25)33-9-19-21(29)22(30)23(31)24(36-19)34-12-6-14(27)20-15(28)8-16(35-18(20)7-12)11-3-4-13(26)17(5-11)32-2/h3-7,16,19,21-24,26-27,29-31H,8-9H2,1-2H3 |
| Smiles | CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC(=C(C=C4)O)OC)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients